3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile

C17H27N3 — CID 64535404

IUPAC3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
SMILESCC(C)N(CCNCC(C#N)c1ccccc1)C(C)C
InChIInChI=1S/C17H27N3/c1-14(2)20(15(3)4)11-10-19-13-17(12-18)16-8-6-5-7-9-16/h5-9,14-15,17,19H,10-11,13H2,1-4H3
InChIKeyJFGWSGSIQMZBBX-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.00
Rot. Bonds8

About 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile

3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile (PubChem CID 64535404) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
PubChem CID64535404
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
SMILESCC(C)N(CCNCC(C#N)c1ccccc1)C(C)C
InChIInChI=1S/C17H27N3/c1-14(2)20(15(3)4)11-10-19-13-17(12-18)16-8-6-5-7-9-16/h5-9,14-15,17,19H,10-11,13H2,1-4H3
InChIKeyJFGWSGSIQMZBBX-UHFFFAOYSA-N
XLogP3.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
CID 64537210
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
CID 64538244
3-[2-(4-fluorophenyl)ethylamino]-2-phenylpropanenitrile
CID 64535575
3-[[1-(dimethylamino)cyclobutyl]methylamino]-2-phenylpropanenitrile
CID 105416496
3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile
CID 106246789
3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile
CID 106011074
3-[[2-(methoxymethyl)phenyl]methylamino]-2-phenylpropanenitrile
CID 64536413
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428236
3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152

Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile?
The IUPAC name of 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile (CID 64535404) is 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile is CC(C)N(CCNCC(C#N)c1ccccc1)C(C)C.
What is the InChIKey of 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile?
The InChIKey is JFGWSGSIQMZBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-14(2)20(15(3)4)11-10-19-13-17(12-18)16-8-6-5-7-9-16/h5-9,14-15,17,19H,10-11,13H2,1-4H3.
What are the key properties of 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile?
3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile has a molecular weight of 273.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile is sourced from PubChem (CID 64535404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).